Data for: "Tuning Interfacial Concentration Enhancement through Dispersion Interactions to Facilitate Heterogeneous Nucleation"

Dataset

Description

This data set contains the input files required to parameterise the LJ 9-3 interfaces to real materials, to create the glycine solution films, to simulate the glycine solution films in contact with the LJ 9-3 interfaces, and to simulate the glycine solution films in contact with the atomic PTFE/Tridecane interfaces.

01_lj_parameterisation

This folder contains the input files required to parameterise the LJ 9-3 wall to represent heptane, tridecane and graphite.

Each interface (X) has an associated input file (in.param_X), data file for the interface (data.X) and data file for the probe atom (data.probe_atom_X). The procedure for measuring the interaction between a given atom type and an interface is as follows:

1) Set the probe atom to the appropriate atom type in data.probe_atom_X
2) Set the x, y and z positions of the probe atom in data.probe_atom_X
3) Run in.param_X in LAMMPS and store the E_pair value given in the log file
4) Increase the z position of the probe atom in data.probe_atom_X and repeat
5) This process was repeated for 36 different x and y positions across the face of the interface

The LJ 9-3 potential can then be fit to the resulting E_LJ vs z curves as described in the methodology to obtain appropriate epsilon and sigma values.

02_solution_generation

This folder contains the input files required to generate the glycine solution films. The files included are for the 3.1 nm film at 296.7 g/kg, but the other film thickness and concentrations can be prepared with small adjustments to the files.

The system is set up in three steps:

1) Create a grid of glycine molecules (in.glycine, data.glycine)
2) Create a grid of water molecules (in.spce, data.spce)
3) combine the two grids of molecules and minimise to create the aqueous glycine solution (in.solution)

03_lj-wall_solution_interface

This folder contains example input files for running a simulation of the glycine solution film in contact with an LJ 9-3 wall. The files included are for the LJ 9-3 wall representing tridecane, however the interface can changed by simply adjusting the epsilon and sigma parameters in the LJ 9-3 wall lines.

04_atomic_interfaces

This folder contains input files required to simulate the glycine solution film in contact with the atomic PTFE and Tridecane interfaces. These include the frozen amorphous tridecane interface and the crystalline interfaces representing tridecane and PTFE for the electrostatic tests.

in.frozen_oil and data.amorphous_film are the input and data files used to simulate the glycine solution film in contact with the frozen amorphous tridecane interface

For the simulations investigating the effect of electrostatics there are a number of associated files:

i) in.tridecane_LJ and in.PTFE_LJ are used to switch between the LJ parameters to represent tridecane or perfluorotridecane.
ii) data.tridecane_charges, data.PTFE_charges and data.2xPTFE_charges are the data files for each of the charge sets used for the interface.

In order to simulate a given combination of LJ and charge set, change the 'read_data' command in the appropriate LJ parameter input file to read in the data file that contains the desired charge set.
Date made available2 Sep 2022
PublisherUniversity of Strathclyde
Date of data production2019 - 2022

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